HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 10.641 | 9.618 | 12.665 | 90.00 | 107.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.295 | 9.095 | 12.183 | 90.00 | 106.65 | 90.00 | -830.757 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 10.557 | 9.097 | 12.249 | 90.00 | 107.11 | 90.00 | -81172.971 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 10.560 | 9.471 | 12.461 | 90.00 | 108.04 | 90.00 | -828.526 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.266 | 9.089 | 12.186 | 90.00 | 107.15 | 90.00 | -830.776 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.508 | 9.172 | 12.357 | 90.00 | 107.61 | 90.00 | -81172.915 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.471 | 9.379 | 12.653 | 90.00 | 108.34 | 90.00 | -828.471 eV | 0.73% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.